CID 257621

4-chloro-2,2-diphenyl-3-methylbutyronitrile

Structural Information

Molecular Formula

C₁₇H₁₆ClN

SMILES

CC(CCl)C(C#N)(C1=CC=CC=C1)C2=CC=CC=C2

InChI

InChI=1S/C17H16ClN/c1-14(12-18)17(13-19,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14H,12H2,1H3

InChIKey

PEHXKUSWSJTMRC-UHFFFAOYSA-N

Compound name

4-chloro-3-methyl-2,2-diphenylbutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 269.09714 Da
Monoisotopic Mass: 4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	270.104416	169.4
[M+Na]+	292.086358	178.6
[M-H]-	268.089864	174.1
[M+NH4]+	287.130963	184.4
[M+K]+	308.060298	170.6
[M+H-H2O]+	252.094400	156.3
[M+HCOO]-	314.095341	182.5
[M+CH3COO]-	328.110991	207.8
[M+Na-2H]-	290.071806	173.5
[M]+	269.09659142	165.2
[M]-	269.09768858	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe